1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate

C20H29NO9 — CID 177386572

IUPAC1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate
SMILESCCOC(=O)C(CC=C=CCC(C)(C(=O)OC)C(=O)OC)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C20H29NO9/c1-7-29-17(25)20(21-14(3)22,18(26)30-8-2)13-11-9-10-12-19(4,15(23)27-5)16(24)28-6/h10-11H,7-8,12-13H2,1-6H3,(H,21,22)
InChIKeyCZIBOVYZCMSOEU-UHFFFAOYSA-N
MW427.45 g/mol
LogP0.83
Rot. Bonds11

About 1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate

1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate (PubChem CID 177386572) has the molecular formula C20H29NO9 and a molecular weight of 427.45 g/mol. Its IUPAC name is 1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate
PubChem CID177386572
Molecular FormulaC20H29NO9
Molecular Weight427.45 g/mol
Exact Mass427.18
IUPAC Name1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate
SMILESCCOC(=O)C(CC=C=CCC(C)(C(=O)OC)C(=O)OC)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C20H29NO9/c1-7-29-17(25)20(21-14(3)22,18(26)30-8-2)13-11-9-10-12-19(4,15(23)27-5)16(24)28-6/h10-11H,7-8,12-13H2,1-6H3,(H,21,22)
InChIKeyCZIBOVYZCMSOEU-UHFFFAOYSA-N
XLogP0.83
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate with MolForge

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Related Compounds

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diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate
CID 92524239
heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)
CID 158550023
diethyl 2-acetamido-2-[(Z)-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]propanedioate
CID 11720151
diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate
CID 67627357
diethyl 2-acetamido-2-[(E)-2-methoxyethenyl]propanedioate
CID 11011158
ethyl 4-methoxy-2,2-dimethyl-3-oxopentanoate
CID 79616726
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101152407
diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate
CID 10339197
diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate
CID 23201587
diethyl 2-acetamido-2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 11749205

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate?
The IUPAC name of 1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate (CID 177386572) is 1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate is CCOC(=O)C(CC=C=CCC(C)(C(=O)OC)C(=O)OC)(NC(C)=O)C(=O)OCC.
What is the InChIKey of 1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate?
The InChIKey is CZIBOVYZCMSOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO9/c1-7-29-17(25)20(21-14(3)22,18(26)30-8-2)13-11-9-10-12-19(4,15(23)27-5)16(24)28-6/h10-11H,7-8,12-13H2,1-6H3,(H,21,22).
What are the key properties of 1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate?
1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate has a molecular weight of 427.45 g/mol, XLogP of 0.83, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-diethyl 7-O,7-O-dimethyl 1-acetamidoocta-3,4-diene-1,1,7,7-tetracarboxylate is sourced from PubChem (CID 177386572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).